methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate

C26H24N2O6 — CID 139216172

IUPACmethyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@]3([C@@H]1C(=O)N1c4c(ccc5ccccc45)[C@@H](N4CCCC4=O)C[C@H]13)[C@H]1O[C@@H]21
InChIInChI=1S/C26H24N2O6/c1-32-25(31)18-19-24(30)28-16(26(19)23-22(33-23)21(18)34-26)11-15(27-10-4-7-17(27)29)14-9-8-12-5-2-3-6-13(12)20(14)28/h2-3,5-6,8-9,15-16,18-19,21-23H,4,7,10-11H2,1H3/t15-,16-,18-,19-,21-,22-,23-,26+/m0/s1
InChIKeyVVULGGJLEFPVLY-LDUAULNCSA-N
MW460.49 g/mol
LogP1.95
Rot. Bonds2

About methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate

methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate (PubChem CID 139216172) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate
PubChem CID139216172
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@]3([C@@H]1C(=O)N1c4c(ccc5ccccc45)[C@@H](N4CCCC4=O)C[C@H]13)[C@H]1O[C@@H]21
InChIInChI=1S/C26H24N2O6/c1-32-25(31)18-19-24(30)28-16(26(19)23-22(33-23)21(18)34-26)11-15(27-10-4-7-17(27)29)14-9-8-12-5-2-3-6-13(12)20(14)28/h2-3,5-6,8-9,15-16,18-19,21-23H,4,7,10-11H2,1H3/t15-,16-,18-,19-,21-,22-,23-,26+/m0/s1
InChIKeyVVULGGJLEFPVLY-LDUAULNCSA-N
XLogP1.95
TPSA88.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate?
The IUPAC name of methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate (CID 139216172) is methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate is COC(=O)[C@@H]1[C@@H]2O[C@]3([C@@H]1C(=O)N1c4c(ccc5ccccc45)[C@@H](N4CCCC4=O)C[C@H]13)[C@H]1O[C@@H]21.
What is the InChIKey of methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate?
The InChIKey is VVULGGJLEFPVLY-LDUAULNCSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-32-25(31)18-19-24(30)28-16(26(19)23-22(33-23)21(18)34-26)11-15(27-10-4-7-17(27)29)14-9-8-12-5-2-3-6-13(12)20(14)28/h2-3,5-6,8-9,15-16,18-19,21-23H,4,7,10-11H2,1H3/t15-,16-,18-,19-,21-,22-,23-,26+/m0/s1.
What are the key properties of methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate?
methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate is sourced from PubChem (CID 139216172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).